The norbornene mystery revealed

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Astronomical precision spectroscopy underpins searches for life beyond Earth, direct observation of the expanding Universe and constraining the potential variability of physical constants on cosmological scales. Laser frequency combs can provide the requir ...

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

Photosystem II, the water splitting enzyme of photosynthesis, utilizes the energy of sunlight to drive the four-electron oxidation of water to dioxygen at the oxygen-evolving complex (OEC). The OEC harbors a Mn4CaO5 cluster that cycles through five oxidati ...

High-resolution ion mobility spectrometry (IMS) coupled with cryogenic infrared spectroscopy has proven to be a powerful technique for the identification of oligosaccharides. However, the need for an extensive database, combined with the scarcity of pure s ...

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced elect ...

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

Model structures of substoichiometric germanium oxide generated by ab initio molecular dynamics reveal a rich variety of bonding configurations, including threefold coordinated Ge and O atoms which correspond to valence alternation pairs. A sizable fractio ...

Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...

The deactivation of supported nickel catalysts by coking is an important technological subject for many chemical processes, especially when high concentrations of unsaturated hydrocarbons are present in the feed gas. Here, the reversible segregation of Ni ...

We measure UV and IR spectra in the gas phase for EuOH+, EuCl+, and TbO+ ions, which are produced by an electrospray ionization source and cooled to similar to 10 K in a cold, 22-pole ion trap. The UV photodissociation (UVPD) spectra of these ions show a n ...

Alkene functionality can be found in the majority of natural products, drugs, catalysts and organic materials. Therefore, methods of C-C double bond formation constitute a cornerstone of organic synthesis. Selective formation of either (Z)- or (E)-isomer i ...

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Exami ...

The reactions of the tetrasiloxide U(III) complexes [U(OSi(OtBu)3)4K] and [U(OSi(OtBu)3)4][K18c6] with 0.5 equiv. of triphenylphosphine sulfide led to reductive S-transfer reactions, affording the U(IV) sulfide complexes [SU(OSi(OtBu)3)4K2]2, 1, and [{SU(O ...

We study the deep levels in InAlN nearly lattice-matched to GaN by photocapacitance spectroscopy. This technique allows the study of very deep levels having too slow thermal emission rates to be detected by other deep level spectroscopy techniques. We will ...

Second-order rate constants (k(O3)) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for k(O3) were dev ...

This thesis encompasses an investigation of organic molecules on metallic substrates as well as a study of electronic and magnetic effects in atomic-sized palladium contacts. For this, a scanning tunneling microscope, operating at 6 K and ultra-high vacuum ...

BiTeI is a giant Rashba spin splitting system, in which a noncentrosymmetric topological phase has recently been suggested to appear under high pressure. We investigated the optical properties of this compound, reflectivity and transmission, under pressure ...

Nitranilic acid (2,5-dihydroxy-3,6-dinitro-2,5-cyclohexadiene-1,4-dione) as a strong dibasic acid in acidic aqueous media creates the Zundel cation, H5O2+. The structural unit in a crystal comprises (H5O2)(2)(+)(2,5-dihydroxy-3,6-dinitro-1,4-benzoquinonate ...

The norbornene mystery revealed

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Book of Abstracts from the 20th International Conference on Internal Friction and Mechanical Spectroscopy (ICIFMS20)

Ultraviolet astronomical spectrograph calibration with laser frequency combs from nanophotonic lithium niobate waveguides

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy

Identification of human milk oligosaccharide positional isomers by combining IMS-CID-IMS and cryogenic IR spectroscopy

How do electron localization functions describe p-electron delocalization?

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Electron trapping in substoichiometric germanium oxide

Revisiting the electronic structure of phosphazenes

Reversible Segregation of Ni in LaFe0.8Ni0.2O3 +/-delta During Coke Removal

UV and IR Spectroscopy of Cryogenically Cooled, Lanthanide-Containing Ions in the Gas Phase

Stereoselective synthesis of alkenes via base-metal-catalyzed addition reactions to alkynes and activation of hydrogen peroxide and carbon dioxide by iron complexes

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Synthesis and reactivity of a terminal uranium(IV) sulfide supported by siloxide ligands

Photocapacitance spectroscopy of InAlN nearly lattice-matched to GaN

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Electronic and magnetic interactions in single molecular and atomic contacts

Infrared- and Raman-Spectroscopy Measurements of a Transition in the Crystal Structure and a Closing of the Energy Gap of BiTeI under Pressure

Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods